CONFLIST EPA        EPABK EPA01 EPA02 EPA-1 

NATOM    EPABK      0
NATOM    EPA01      52
NATOM    EPA02      52
NATOM    EPA-1      51

IATOM    EPA01  C1  0
IATOM    EPA01  OA  1
IATOM    EPA01  OB  2
IATOM    EPA01  C2  3
IATOM    EPA01  C3  4
IATOM    EPA01  C4  5
IATOM    EPA01  C5  6
IATOM    EPA01  C6  7
IATOM    EPA01  C7  8
IATOM    EPA01  C8  9
IATOM    EPA01  C9  10
IATOM    EPA01  C10 11
IATOM    EPA01  C11 12
IATOM    EPA01  C12 13
IATOM    EPA01  C13 14
IATOM    EPA01  C14 15
IATOM    EPA01  C15 16
IATOM    EPA01  C16 17
IATOM    EPA01  C17 18
IATOM    EPA01  C18 19
IATOM    EPA01  C19 20
IATOM    EPA01  C20 21
IATOM    EPA01  HOA 22
IATOM    EPA01 1H2  23
IATOM    EPA01 2H2  24
IATOM    EPA01 1H3  25
IATOM    EPA01 2H3  26
IATOM    EPA01 1H4  27
IATOM    EPA01 2H4  28
IATOM    EPA01 1H5  29
IATOM    EPA01 1H6  30
IATOM    EPA01 1H7  31
IATOM    EPA01 2H7  32
IATOM    EPA01 1H8  33
IATOM    EPA01 1H9  34
IATOM    EPA01 1H10 35
IATOM    EPA01 2H10 36
IATOM    EPA01 1H11 37
IATOM    EPA01 1H12 38
IATOM    EPA01 1H13 39
IATOM    EPA01 2H13 40
IATOM    EPA01 1H14 41
IATOM    EPA01 1H15 42
IATOM    EPA01 1H16 43
IATOM    EPA01 2H16 44
IATOM    EPA01 1H17 45
IATOM    EPA01 1H18 46
IATOM    EPA01 1H19 47
IATOM    EPA01 2H19 48
IATOM    EPA01 1H20 49
IATOM    EPA01 2H20 50
IATOM    EPA01 3H20 51
IATOM    EPA02  C1  0
IATOM    EPA02  OB  1
IATOM    EPA02  OA  2
IATOM    EPA02  C2  3
IATOM    EPA02  C3  4
IATOM    EPA02  C4  5
IATOM    EPA02  C5  6
IATOM    EPA02  C6  7
IATOM    EPA02  C7  8
IATOM    EPA02  C8  9
IATOM    EPA02  C9  10
IATOM    EPA02  C10 11
IATOM    EPA02  C11 12
IATOM    EPA02  C12 13
IATOM    EPA02  C13 14
IATOM    EPA02  C14 15
IATOM    EPA02  C15 16
IATOM    EPA02  C16 17
IATOM    EPA02  C17 18
IATOM    EPA02  C18 19
IATOM    EPA02  C19 20
IATOM    EPA02  C20 21
IATOM    EPA02  HOB 22
IATOM    EPA02 1H2  23
IATOM    EPA02 2H2  24
IATOM    EPA02 1H3  25
IATOM    EPA02 2H3  26
IATOM    EPA02 1H4  27
IATOM    EPA02 2H4  28
IATOM    EPA02 1H5  29
IATOM    EPA02 1H6  30
IATOM    EPA02 1H7  31
IATOM    EPA02 2H7  32
IATOM    EPA02 1H8  33
IATOM    EPA02 1H9  34
IATOM    EPA02 1H10 35
IATOM    EPA02 2H10 36
IATOM    EPA02 1H11 37
IATOM    EPA02 1H12 38
IATOM    EPA02 1H13 39
IATOM    EPA02 2H13 40
IATOM    EPA02 1H14 41
IATOM    EPA02 1H15 42
IATOM    EPA02 1H16 43
IATOM    EPA02 2H16 44
IATOM    EPA02 1H17 45
IATOM    EPA02 1H18 46
IATOM    EPA02 1H19 47
IATOM    EPA02 2H19 48
IATOM    EPA02 1H20 49
IATOM    EPA02 2H20 50
IATOM    EPA02 3H20 51
IATOM    EPA-1  C1  0
IATOM    EPA-1  OB  1
IATOM    EPA-1  OA  2
IATOM    EPA-1  C2  3
IATOM    EPA-1  C3  4
IATOM    EPA-1  C4  5
IATOM    EPA-1  C5  6
IATOM    EPA-1  C6  7
IATOM    EPA-1  C7  8
IATOM    EPA-1  C8  9
IATOM    EPA-1  C9  10
IATOM    EPA-1  C10 11
IATOM    EPA-1  C11 12
IATOM    EPA-1  C12 13
IATOM    EPA-1  C13 14
IATOM    EPA-1  C14 15
IATOM    EPA-1  C15 16
IATOM    EPA-1  C16 17
IATOM    EPA-1  C17 18
IATOM    EPA-1  C18 19
IATOM    EPA-1  C19 20
IATOM    EPA-1  C20 21
IATOM    EPA-1 1H2  22
IATOM    EPA-1 2H2  23
IATOM    EPA-1 1H3  24
IATOM    EPA-1 2H3  25
IATOM    EPA-1 1H4  26
IATOM    EPA-1 2H4  27
IATOM    EPA-1 1H5  28
IATOM    EPA-1 1H6  29
IATOM    EPA-1 1H7  30
IATOM    EPA-1 2H7  31
IATOM    EPA-1 1H8  32
IATOM    EPA-1 1H9  33
IATOM    EPA-1 1H10 34
IATOM    EPA-1 2H10 35
IATOM    EPA-1 1H11 36
IATOM    EPA-1 1H12 37
IATOM    EPA-1 1H13 38
IATOM    EPA-1 2H13 39
IATOM    EPA-1 1H14 40
IATOM    EPA-1 1H15 41
IATOM    EPA-1 1H16 42
IATOM    EPA-1 2H16 43
IATOM    EPA-1 1H17 44
IATOM    EPA-1 1H18 45
IATOM    EPA-1 1H19 46
IATOM    EPA-1 2H19 47
IATOM    EPA-1 1H20 48
IATOM    EPA-1 2H20 49
IATOM    EPA-1 3H20 50

ATOMNAME EPA01    0  C1 
ATOMNAME EPA01    1  OA 
ATOMNAME EPA01    2  OB 
ATOMNAME EPA01    3  C2 
ATOMNAME EPA01    4  C3 
ATOMNAME EPA01    5  C4 
ATOMNAME EPA01    6  C5 
ATOMNAME EPA01    7  C6 
ATOMNAME EPA01    8  C7 
ATOMNAME EPA01    9  C8 
ATOMNAME EPA01   10  C9 
ATOMNAME EPA01   11  C10
ATOMNAME EPA01   12  C11
ATOMNAME EPA01   13  C12
ATOMNAME EPA01   14  C13
ATOMNAME EPA01   15  C14
ATOMNAME EPA01   16  C15
ATOMNAME EPA01   17  C16
ATOMNAME EPA01   18  C17
ATOMNAME EPA01   19  C18
ATOMNAME EPA01   20  C19
ATOMNAME EPA01   21  C20
ATOMNAME EPA01   22  HOA
ATOMNAME EPA01   23 1H2 
ATOMNAME EPA01   24 2H2 
ATOMNAME EPA01   25 1H3 
ATOMNAME EPA01   26 2H3 
ATOMNAME EPA01   27 1H4 
ATOMNAME EPA01   28 2H4 
ATOMNAME EPA01   29 1H5 
ATOMNAME EPA01   30 1H6 
ATOMNAME EPA01   31 1H7 
ATOMNAME EPA01   32 2H7 
ATOMNAME EPA01   33 1H8 
ATOMNAME EPA01   34 1H9 
ATOMNAME EPA01   35 1H10
ATOMNAME EPA01   36 2H10
ATOMNAME EPA01   37 1H11
ATOMNAME EPA01   38 1H12
ATOMNAME EPA01   39 1H13
ATOMNAME EPA01   40 2H13
ATOMNAME EPA01   41 1H14
ATOMNAME EPA01   42 1H15
ATOMNAME EPA01   43 1H16
ATOMNAME EPA01   44 2H16
ATOMNAME EPA01   45 1H17
ATOMNAME EPA01   46 1H18
ATOMNAME EPA01   47 1H19
ATOMNAME EPA01   48 2H19
ATOMNAME EPA01   49 1H20
ATOMNAME EPA01   50 2H20
ATOMNAME EPA01   51 3H20
ATOMNAME EPA02    0  C1 
ATOMNAME EPA02    1  OB 
ATOMNAME EPA02    2  OA 
ATOMNAME EPA02    3  C2 
ATOMNAME EPA02    4  C3 
ATOMNAME EPA02    5  C4 
ATOMNAME EPA02    6  C5 
ATOMNAME EPA02    7  C6 
ATOMNAME EPA02    8  C7 
ATOMNAME EPA02    9  C8 
ATOMNAME EPA02   10  C9 
ATOMNAME EPA02   11  C10
ATOMNAME EPA02   12  C11
ATOMNAME EPA02   13  C12
ATOMNAME EPA02   14  C13
ATOMNAME EPA02   15  C14
ATOMNAME EPA02   16  C15
ATOMNAME EPA02   17  C16
ATOMNAME EPA02   18  C17
ATOMNAME EPA02   19  C18
ATOMNAME EPA02   20  C19
ATOMNAME EPA02   21  C20
ATOMNAME EPA02   22  HOB
ATOMNAME EPA02   23 1H2 
ATOMNAME EPA02   24 2H2 
ATOMNAME EPA02   25 1H3 
ATOMNAME EPA02   26 2H3 
ATOMNAME EPA02   27 1H4 
ATOMNAME EPA02   28 2H4 
ATOMNAME EPA02   29 1H5 
ATOMNAME EPA02   30 1H6 
ATOMNAME EPA02   31 1H7 
ATOMNAME EPA02   32 2H7 
ATOMNAME EPA02   33 1H8 
ATOMNAME EPA02   34 1H9 
ATOMNAME EPA02   35 1H10
ATOMNAME EPA02   36 2H10
ATOMNAME EPA02   37 1H11
ATOMNAME EPA02   38 1H12
ATOMNAME EPA02   39 1H13
ATOMNAME EPA02   40 2H13
ATOMNAME EPA02   41 1H14
ATOMNAME EPA02   42 1H15
ATOMNAME EPA02   43 1H16
ATOMNAME EPA02   44 2H16
ATOMNAME EPA02   45 1H17
ATOMNAME EPA02   46 1H18
ATOMNAME EPA02   47 1H19
ATOMNAME EPA02   48 2H19
ATOMNAME EPA02   49 1H20
ATOMNAME EPA02   50 2H20
ATOMNAME EPA02   51 3H20
ATOMNAME EPA-1    0  C1 
ATOMNAME EPA-1    1  OB 
ATOMNAME EPA-1    2  OA 
ATOMNAME EPA-1    3  C2 
ATOMNAME EPA-1    4  C3 
ATOMNAME EPA-1    5  C4 
ATOMNAME EPA-1    6  C5 
ATOMNAME EPA-1    7  C6 
ATOMNAME EPA-1    8  C7 
ATOMNAME EPA-1    9  C8 
ATOMNAME EPA-1   10  C9 
ATOMNAME EPA-1   11  C10
ATOMNAME EPA-1   12  C11
ATOMNAME EPA-1   13  C12
ATOMNAME EPA-1   14  C13
ATOMNAME EPA-1   15  C14
ATOMNAME EPA-1   16  C15
ATOMNAME EPA-1   17  C16
ATOMNAME EPA-1   18  C17
ATOMNAME EPA-1   19  C18
ATOMNAME EPA-1   20  C19
ATOMNAME EPA-1   21  C20
ATOMNAME EPA-1   22 1H2 
ATOMNAME EPA-1   23 2H2 
ATOMNAME EPA-1   24 1H3 
ATOMNAME EPA-1   25 2H3 
ATOMNAME EPA-1   26 1H4 
ATOMNAME EPA-1   27 2H4 
ATOMNAME EPA-1   28 1H5 
ATOMNAME EPA-1   29 1H6 
ATOMNAME EPA-1   30 1H7 
ATOMNAME EPA-1   31 2H7 
ATOMNAME EPA-1   32 1H8 
ATOMNAME EPA-1   33 1H9 
ATOMNAME EPA-1   34 1H10
ATOMNAME EPA-1   35 2H10
ATOMNAME EPA-1   36 1H11
ATOMNAME EPA-1   37 1H12
ATOMNAME EPA-1   38 1H13
ATOMNAME EPA-1   39 2H13
ATOMNAME EPA-1   40 1H14
ATOMNAME EPA-1   41 1H15
ATOMNAME EPA-1   42 1H16
ATOMNAME EPA-1   43 2H16
ATOMNAME EPA-1   44 1H17
ATOMNAME EPA-1   45 1H18
ATOMNAME EPA-1   46 1H19
ATOMNAME EPA-1   47 2H19
ATOMNAME EPA-1   48 1H20
ATOMNAME EPA-1   49 2H20
ATOMNAME EPA-1   50 3H20



### This is a temporary parameter file made for residue EPA ###
### Make sure that all the parameters are verified before using this file as a global parameter file 
### Made by Silmilly Toribio
#1.Basic Conformer Information: name, pka, em, rxn.
# Eicosapentaenoic acid (EPA), Weak acid. pKa 4.90, from: Tetko, I. V.; Gasteiger, J.; Todeschini, R.; Mauri, A.; Livingstone, D.; Ertl, P.; Palyulin, V. A.; Radchenko, E. 
V.; Zefirov, N. S.;  
Makarenko, A. S.; Tanchuk, V. Y.; Prokopenko, V. V. Virtual computational chemistry laboratory - design and description, J. Comput. Aid. Mol. Des., 2005, 19, 453-63, article.
# Data for RXN was obtained from MCCE calculations using the rotamer with lower vdw term.
#23456789A123456789B123456789C
PROTON   EPA01      0
PKA      EPA01      0.0
ELECTRON EPA01      0 
EM       EPA01      0.0
RXN      EPA01      -2.073

PROTON   EPA02      0
PKA      EPA02      0.0
ELECTRON EPA02      0
EM       EPA02      0.0
RXN      EPA02      -2.224

PROTON   EPA-1      -1
PKA      EPA-1      4.9
ELECTRON EPA-1      0
EM       EPA-1      0.0
RXN      EPA-1      -16.600 

# Made by Silmilly Toribio 03/18/09
#2.Structure Connectivity
#23456789A123456789B123456789C123456789D123456789E123456789F123456789G123456789H123456789I
#23456789A123456789B123456789C123456789D123456789E123456789F123456789G123456789H123456789I

#ONNECT   conf atom  orbital  ires conn ires conn ires conn ires conn
#ONNECT |-----|----|---------|----|----|----|----|----|----|----|----|----|----|----|----|
CONNECT  EPA01  C1  sp2       0     OA  0     OB  0     C2 
CONNECT  EPA01  OA  sp3       0     C1  0     HOA 
CONNECT  EPA01  OB  sp2       0     C1 
CONNECT  EPA01  C2  sp3       0     C1  0     C3  0    1H2  0    2H2
CONNECT  EPA01  C3  sp3       0     C2  0     C4  0    1H3  0    2H3
CONNECT  EPA01  C4  sp3       0     C3  0     C5  0    1H4  0    2H4
CONNECT  EPA01  C5  sp2       0     C4  0     C6  0    1H5      
CONNECT  EPA01  C6  sp2       0     C5  0     C7  0    1H6      
CONNECT  EPA01  C7  sp3       0     C6  0     C8  0    1H7  0    2H7
CONNECT  EPA01  C8  sp2       0     C7  0     C9  0    1H8   
CONNECT  EPA01  C9  sp2       0     C8  0     C10 0    1H9     
CONNECT  EPA01  C10 sp3       0     C9  0     C11 0    1H10 0    2H10
CONNECT  EPA01  C11 sp2       0     C10 0     C12 0    1H11 0    
CONNECT  EPA01  C12 sp2       0     C11 0     C13 0    1H12     
CONNECT  EPA01  C13 sp3       0     C12 0     C14 0    1H13 0    2H13
CONNECT  EPA01  C14 sp2       0     C13 0     C15 0    1H14     
CONNECT  EPA01  C15 sp2       0     C14 0     C16 0    1H15     
CONNECT  EPA01  C16 sp3       0     C15 0     C17 0    1H16 0    2H16
CONNECT  EPA01  C17 sp2       0     C16 0     C18 0    1H17 
CONNECT  EPA01  C18 sp2       0     C17 0     C19 0    1H18 
CONNECT  EPA01  C19 sp3       0     C18 0     C20 0    1H19 0    2H19
CONNECT  EPA01  C20 sp3       0     C19 0    1H20 0    2H20 0    3H20
CONNECT  EPA01  HOA s         0     OA   
CONNECT  EPA01 1H2  s         0     C2
CONNECT  EPA01 2H2  s         0     C2
CONNECT  EPA01 1H3  s         0     C3
CONNECT  EPA01 2H3  s         0     C3
CONNECT  EPA01 1H4  s         0     C4
CONNECT  EPA01 2H4  s         0     C4
CONNECT  EPA01 1H5  s         0     C5
CONNECT  EPA01 1H6  s         0     C6
CONNECT  EPA01 1H7  s         0     C7
CONNECT  EPA01 2H7  s         0     C7
CONNECT  EPA01 1H8  s         0     C8
CONNECT  EPA01 1H9  s         0     C9
CONNECT  EPA01 1H10 s         0     C10
CONNECT  EPA01 2H10 s         0     C10
CONNECT  EPA01 1H11 s         0     C11
CONNECT  EPA01 1H12 s         0     C12
CONNECT  EPA01 1H13 s         0     C13
CONNECT  EPA01 2H13 s         0     C13
CONNECT  EPA01 1H14 s         0     C14
CONNECT  EPA01 1H15 s         0     C15
CONNECT  EPA01 1H16 s         0     C16
CONNECT  EPA01 2H16 s         0     C16
CONNECT  EPA01 1H17 s         0     C17
CONNECT  EPA01 1H18 s         0     C18
CONNECT  EPA01 1H19 s         0     C19
CONNECT  EPA01 2H19 s         0     C19
CONNECT  EPA01 1H20 s         0     C20
CONNECT  EPA01 2H20 s         0     C20
CONNECT  EPA01 3H20 s         0     C20



CONNECT  EPA02  C1  sp2       0     OA  0     OB  0     C2 
CONNECT  EPA02  OB  sp3       0     C1  0     HOB 
CONNECT  EPA02  OA  sp2       0     C1 
CONNECT  EPA02  C2  sp3       0     C1  0     C3  0    1H2  0    2H2
CONNECT  EPA02  C3  sp3       0     C2  0     C4  0    1H3  0    2H3
CONNECT  EPA02  C4  sp3       0     C3  0     C5  0    1H4  0    2H4
CONNECT  EPA02  C5  sp2       0     C4  0     C6  0    1H5      
CONNECT  EPA02  C6  sp2       0     C5  0     C7  0    1H6      
CONNECT  EPA02  C7  sp3       0     C6  0     C8  0    1H7  0    2H7
CONNECT  EPA02  C8  sp2       0     C7  0     C9  0    1H8   
CONNECT  EPA02  C9  sp2       0     C8  0     C10 0    1H9     
CONNECT  EPA02  C10 sp3       0     C9  0     C11 0    1H10 0    2H10
CONNECT  EPA02  C11 sp2       0     C10 0     C12 0    1H11 0    
CONNECT  EPA02  C12 sp2       0     C11 0     C13 0    1H12     
CONNECT  EPA02  C13 sp3       0     C12 0     C14 0    1H13 0    2H13
CONNECT  EPA02  C14 sp2       0     C13 0     C15 0    1H14     
CONNECT  EPA02  C15 sp2       0     C14 0     C16 0    1H15     
CONNECT  EPA02  C16 sp3       0     C15 0     C17 0    1H16 0    2H16
CONNECT  EPA02  C17 sp2       0     C16 0     C18 0    1H17 
CONNECT  EPA02  C18 sp2       0     C17 0     C19 0    1H18 
CONNECT  EPA02  C19 sp3       0     C18 0     C20 0    1H19 0    2H19
CONNECT  EPA02  C20 sp3       0     C19 0    1H20 0    2H20 0    3H20
CONNECT  EPA02  HOB s         0     OB   
CONNECT  EPA02 1H2  s         0     C2
CONNECT  EPA02 2H2  s         0     C2
CONNECT  EPA02 1H3  s         0     C3
CONNECT  EPA02 2H3  s         0     C3
CONNECT  EPA02 1H4  s         0     C4
CONNECT  EPA02 2H4  s         0     C4
CONNECT  EPA02 1H5  s         0     C5
CONNECT  EPA02 1H6  s         0     C6
CONNECT  EPA02 1H7  s         0     C7
CONNECT  EPA02 2H7  s         0     C7
CONNECT  EPA02 1H8  s         0     C8
CONNECT  EPA02 1H9  s         0     C9
CONNECT  EPA02 1H10 s         0     C10
CONNECT  EPA02 2H10 s         0     C10
CONNECT  EPA02 1H11 s         0     C11
CONNECT  EPA02 1H12 s         0     C12
CONNECT  EPA02 1H13 s         0     C13
CONNECT  EPA02 2H13 s         0     C13
CONNECT  EPA02 1H14 s         0     C14
CONNECT  EPA02 1H15 s         0     C15
CONNECT  EPA02 1H16 s         0     C16
CONNECT  EPA02 2H16 s         0     C16
CONNECT  EPA02 1H17 s         0     C17
CONNECT  EPA02 1H18 s         0     C18
CONNECT  EPA02 1H19 s         0     C19
CONNECT  EPA02 2H19 s         0     C19
CONNECT  EPA02 1H20 s         0     C20
CONNECT  EPA02 2H20 s         0     C20
CONNECT  EPA02 3H20 s         0     C20



CONNECT  EPA-1  C1  sp2       0     OA  0     OB  0     C2 
CONNECT  EPA-1  OB  sp2       0     C1  
CONNECT  EPA-1  OA  sp2       0     C1 
CONNECT  EPA-1  C2  sp3       0     C1  0     C3  0    1H2  0    2H2
CONNECT  EPA-1  C3  sp3       0     C2  0     C4  0    1H3  0    2H3
CONNECT  EPA-1  C4  sp3       0     C3  0     C5  0    1H4  0    2H4
CONNECT  EPA-1  C5  sp2       0     C4  0     C6  0    1H5      
CONNECT  EPA-1  C6  sp2       0     C5  0     C7  0    1H6      
CONNECT  EPA-1  C7  sp3       0     C6  0     C8  0    1H7  0    2H7
CONNECT  EPA-1  C8  sp2       0     C7  0     C9  0    1H8   
CONNECT  EPA-1  C9  sp2       0     C8  0     C10 0    1H9     
CONNECT  EPA-1  C10 sp3       0     C9  0     C11 0    1H10 0    2H10
CONNECT  EPA-1  C11 sp2       0     C10 0     C12 0    1H11 0    
CONNECT  EPA-1  C12 sp2       0     C11 0     C13 0    1H12     
CONNECT  EPA-1  C13 sp3       0     C12 0     C14 0    1H13 0    2H13
CONNECT  EPA-1  C14 sp2       0     C13 0     C15 0    1H14     
CONNECT  EPA-1  C15 sp2       0     C14 0     C16 0    1H15     
CONNECT  EPA-1  C16 sp3       0     C15 0     C17 0    1H16 0    2H16
CONNECT  EPA-1  C17 sp2       0     C16 0     C18 0    1H17 
CONNECT  EPA-1  C18 sp2       0     C17 0     C19 0    1H18 
CONNECT  EPA-1  C19 sp3       0     C18 0     C20 0    1H19 0    2H19
CONNECT  EPA-1  C20 sp3       0     C19 0    1H20 0    2H20 0    3H20
CONNECT  EPA-1 1H2  s         0     C2
CONNECT  EPA-1 2H2  s         0     C2
CONNECT  EPA-1 1H3  s         0     C3
CONNECT  EPA-1 2H3  s         0     C3
CONNECT  EPA-1 1H4  s         0     C4
CONNECT  EPA-1 2H4  s         0     C4
CONNECT  EPA-1 1H5  s         0     C5
CONNECT  EPA-1 1H6  s         0     C6
CONNECT  EPA-1 1H7  s         0     C7
CONNECT  EPA-1 2H7  s         0     C7
CONNECT  EPA-1 1H8  s         0     C8
CONNECT  EPA-1 1H9  s         0     C9
CONNECT  EPA-1 1H10 s         0     C10
CONNECT  EPA-1 2H10 s         0     C10
CONNECT  EPA-1 1H11 s         0     C11
CONNECT  EPA-1 1H12 s         0     C12
CONNECT  EPA-1 1H13 s         0     C13
CONNECT  EPA-1 2H13 s         0     C13
CONNECT  EPA-1 1H14 s         0     C14
CONNECT  EPA-1 1H15 s         0     C15
CONNECT  EPA-1 1H16 s         0     C16
CONNECT  EPA-1 2H16 s         0     C16
CONNECT  EPA-1 1H17 s         0     C17
CONNECT  EPA-1 1H18 s         0     C18
CONNECT  EPA-1 1H19 s         0     C19
CONNECT  EPA-1 2H19 s         0     C19
CONNECT  EPA-1 1H20 s         0     C20
CONNECT  EPA-1 2H20 s         0     C20
CONNECT  EPA-1 3H20 s         0     C20


3.Atom Parameters: Partial Charges and Radii
# Radii from "Bondi, J.Phys.Chem., 68, 441, 1964."
# The default radius will added

RADIUS   EPA    O1  1.52
RADIUS   EPA    O2  1.52
RADIUS   EPA    HOA 1.20
RADIUS   EPA    HOB 1.20
RADIUS   EPA   1HA  1.20
RADIUS   EPA   2HB  1.20
RADIUS   EPA    C1  1.70        
RADIUS   EPA    C2  2.00       
RADIUS   EPA    C3  2.00       
RADIUS   EPA    C4  2.00       
RADIUS   EPA    C5  1.70       
RADIUS   EPA    C6  1.70       
RADIUS   EPA    C7  2.00       
RADIUS   EPA    C8  1.70       
RADIUS   EPA    C9  1.70       
RADIUS   EPA    C10 2.00       
RADIUS   EPA    C11 1.70       
RADIUS   EPA    C12 1.70       
RADIUS   EPA    C13 2.00       
RADIUS   EPA    C14 1.70       
RADIUS   EPA    C15 1.70       
RADIUS   EPA    C16 2.00       
RADIUS   EPA    C17 1.70       
RADIUS   EPA    C18 1.70
RADIUS   EPA    C19 2.00
RADIUS   EPA    C20 2.00
       
RADIUS   EPA   1H3  0.00         
RADIUS   EPA   2H3  0.00         
RADIUS   EPA   1H4  0.00         
RADIUS   EPA   2H4  0.00         
RADIUS   EPA   1H5  1.00         
RADIUS   EPA   1H6  1.00         
RADIUS   EPA   1H7  0.00         
RADIUS   EPA   2H7  0.00         
RADIUS   EPA   1H8  1.00         
RADIUS   EPA   1H9  1.00          
RADIUS   EPA   1H10 0.00          
RADIUS   EPA   2H10 0.00          
RADIUS   EPA   1H11 1.00          
RADIUS   EPA   1H12 1.00          
RADIUS   EPA   1H13 0.00          
RADIUS   EPA   2H13 0.00          
RADIUS   EPA   1H14 1.00          
RADIUS   EPA   1H15 1.00          
RADIUS   EPA   1H16 0.00          
RADIUS   EPA   2H16 0.00          
RADIUS   EPA   1H17 1.00          
RADIUS   EPA   1H18 1.00          
RADIUS   EPA   1H19 0.00          
RADIUS   EPA   2H19 0.00          
RADIUS   EPA   1H20 0.00          
RADIUS   EPA   2H20 0.00          
RADIUS   EPA   3H20 0.00          


CHARGE   EPA01  C2   0.000
CHARGE   EPA01  C1   0.550
CHARGE   EPA01  OA  -0.475
CHARGE   EPA01  OB  -0.475
CHARGE   EPA01  HOA  0.400

CHARGE   EPA02  C2   0.000
CHARGE   EPA02  C1   0.550
CHARGE   EPA02  OA  -0.475
CHARGE   EPA02  OB  -0.475
CHARGE   EPA02  HOB  0.400

CHARGE   EPA-1  C2  -0.160
CHARGE   EPA-1  C1   0.360
CHARGE   EPA-1  OA  -0.600
CHARGE   EPA-1  OB  -0.600


#==========================================================================================================================
#        GRP   #      BOND     AFFECTED_ATOMS
#123456789012345678901234567890
#-------|---|----|-|---------|----|----|----|----|----|----|----|----|----|----|----|----|----|----|----|----|----|----|----
ROTAMER  EPA   0     C5 - C4   C3   C2   C1   OA   OB
ROTAMER  EPA   1     C4 - C3   C2   C1   OA   OB
ROTAMER  EPA   2     C3 - C2   C1   OA   OB
ROTAMER  EPA   3     C2 - C1   OA   OB
#=========================================================================


